Structure Database (LMSD)

P P O HO OH P O N N N OH N NH 2 S O O O OH N H O NH HO O O O O OH O
Common Name
2E,5Z-octadienoyl-CoA
Systematic Name
2E,5Z-octadienoyl-CoA
Synonyms
LM ID
LMFA07050433
Formula
C29H46N7O17P3S
Exact Mass
Calculate m/z
889.188384
Sum Composition
CoA 8:2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]

String Representations

InChiKey (Click to copy)
UAKGSVLISZWLCH-SCNZGMGCSA-N
InChi (Click to copy)
InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-6,8-9,16-18,22-24,28,39-40H,4,7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b6-5-,9-8+/t18-,22-,23-,24+,28-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(/C=C/C/C=C\CC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
132271
PubChem CID
119058157

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 3
Aromatic Rings 2
Rotatable Bonds 24
Van der Waals Molecular Volume 732.05
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 3.83
Molar Refractivity 204.23

Reactions

Filter by species:
ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Reactions graph legend

Admin

Created at
15th Sep 2021
Updated at
25th Apr 2022